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Osiris Property Explorer - http://www.organic-chemistry.org/prog/peo/
Software to calculate various drug-relevant properties of chemical structures. Prediction results are given a value and color coded for such properties as toxicity and solubility. |
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Virtual Computational Chemistry Laboratory - http://www.vcclab.org
Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods include neural networks, partial least squares and unsupervised forward selection. |
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Molinspiration Cheminformatics - http://www.molinspiration.com/
Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations. |
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Karypis Lab: AFGen - http://glaros.dtc.umn.edu/gkhome/afgen/overview
Software tools for generating fragment-based descriptors for chemical compounds with applications to similarity search, virtual screening and library design. |
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ID Business Solutions - http://www.idbs.com/
Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management. |
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Cheminformatics.org - http://www.cheminformatics.org
Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics. |
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DMax Chemistry Assistant - http://www.pharmadm.com/DMaxChemistryAssistant.asp
Software for small molecule screening data analysis and QSAR hypothesis generation. The models can be used for compound property prediction or as guidelines for lead optimization. |
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Advanced Pharma Algorithms - http://ap-algorithms.com/
PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Statistics, and Algorithm Builder. |
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LigandScout - http://www.inteligand.com/ligandscout/
A software tool for PDB interpretation, 3D pharmacophore creation, modeling and visualization. |
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ilib diverse - http://www.inteligand.com/ilibdiverse/index.shtml
Organic compound library generation program using Monte Carlo randomization and property filtering. |